N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine

C14H15N3 — CID 113482433

IUPACN-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccccc1-n1cccn1
InChIInChI=1S/C14H15N3/c1-3-12(2)15-11-13-7-4-5-8-14(13)17-10-6-9-16-17/h1,4-10,12,15H,11H2,2H3
InChIKeyLYCNAOCLZKGOME-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.98
Rot. Bonds4

About N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine

N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine (PubChem CID 113482433) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine
PubChem CID113482433
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC NameN-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccccc1-n1cccn1
InChIInChI=1S/C14H15N3/c1-3-12(2)15-11-13-7-4-5-8-14(13)17-10-6-9-16-17/h1,4-10,12,15H,11H2,2H3
InChIKeyLYCNAOCLZKGOME-UHFFFAOYSA-N
XLogP1.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine (CID 113482433) is N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine is C#CC(C)NCc1ccccc1-n1cccn1.
What is the InChIKey of N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine?
The InChIKey is LYCNAOCLZKGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-3-12(2)15-11-13-7-4-5-8-14(13)17-10-6-9-16-17/h1,4-10,12,15H,11H2,2H3.
What are the key properties of N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine?
N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine has a molecular weight of 225.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrazol-1-ylphenyl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 113482433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).